Molecular Properties | |
SMILES: | O=C(Nc1nncn1C1CC1)[C@]1(CC2CCCCC2)CCOc2ccc(Cl)cc21 |
MW: | 414.18 |
Fraction sp3: | 0.59 |
HBA: | 5 |
HBD: | 1 |
Rotatable Bonds: | 5 |
TPSA: | 69.04 |
cLogP: | 4.9 |
Covalent Warhead: | ✗ |
Covalent Fragment: | ✗ |
AAR-POS-d2a4d1df-11
ADA-UCB-b1b30a00-5
0.737
MIC-UNK-deda7a44-1
0.737
EDG-MED-fe7487f8-7
0.708
MIC-UNK-4ce148f7-2
0.656
MIC-UNK-4ce148f7-3
0.656
MIC-UNK-deda7a44-2
0.624
MIC-UNK-deda7a44-3
0.624
MIC-UNK-4ce148f7-4
0.618
MIC-UNK-deda7a44-8
0.598
MIC-UNK-deda7a44-4
0.589
JOH-UNI-766085ab-1
0.568
EDG-MED-fe7487f8-6
0.568
MIK-NEW-9ae4bfeb-1
0.568
BRU-THA-a358fbdd-4
0.568
MIC-UNK-deda7a44-9
0.568
PAU-WIS-d4065696-3
0.519
JAN-GHE-299e5c7e-1
0.495
JAN-GHE-299e5c7e-2
0.486
JOH-UNI-d0d90dc1-2
0.452
BRU-THA-a358fbdd-6
0.446
DAR-DIA-6a508060-9
0.437
VLA-UCB-05e51b3f-13
0.437
VLA-UCB-50c39ae8-10
0.437
ERI-UCB-9c7ec71b-1
0.422
BRU-THA-a358fbdd-2
0.422
JOH-UNI-9ad7e798-1
0.422
JAN-GHE-f4ca5a00-4
0.422
JAG-UCB-c61058a9-12
0.419
BRU-THA-a358fbdd-1
0.417
JAN-GHE-299e5c7e-4
0.409
EDG-MED-21720aac-9
0.406
NAU-LAT-e1818702-6
0.406
JAG-UCB-a3ef7265-20
0.404
JAG-UCB-119787ef-1
0.404
MAT-POS-968e8d9c-1
0.404
NAU-LAT-8502cac5-2
0.402
MIC-UNK-deda7a44-5
0.402
JAG-UCB-c61058a9-18
0.402
NAU-LAT-e1818702-5
0.398
EDG-MED-21720aac-12
0.398
EDG-MED-21720aac-7
0.398
CHO-MSK-a31cca77-2
0.397
ERI-UCB-9c7ec71b-4
0.396
EDG-MED-fe7487f8-11
0.393
EDJ-MED-d203f206-11
0.392
EDG-MED-21720aac-6
0.392
EDJ-MED-d203f206-22
0.391
JAG-UCB-c61058a9-8
0.390
ALP-POS-477dc5b7-3
0.390
EDG-MED-21720aac-5
0.389
EDJ-MED-d203f206-27
0.388
EDG-MED-21720aac-4
0.388
EDJ-MED-40433386-5
0.387
MAT-POS-45b13633-2
0.386
MAT-POS-e6dd326d-2
0.386
EDG-MED-21720aac-8
0.385
JOH-UNI-04a01eac-2
0.385
MAT-POS-a3f7f96a-7
0.385
KAD-UNI-cb0f2bbc-11
0.385
EDG-MED-971238d3-8
0.385
DAR-DIA-ecdbc7dd-4
0.385
EDJ-MED-f893e2a1-8
0.385
EDJ-MED-d203f206-30
0.385
EDG-MED-21720aac-10
0.384
DAR-DIA-ecdbc7dd-11
0.383
EDG-MED-971238d3-9
0.383
JAG-UCB-706446eb-3
0.383
EDG-MED-971238d3-6
0.383
KAD-UNI-8a629cb0-48
0.382
EDJ-MED-424a8a89-2
0.381
EDG-MED-971238d3-2
0.381
MAT-POS-9db1e783-2
0.381
DAR-DIA-ecdbc7dd-16
0.380
EDJ-MED-d203f206-26
0.380
EDJ-MED-d203f206-43
0.380
EDG-MED-fe7487f8-2
0.380
EDG-MED-4b32601a-1
0.380
DAR-DIA-ecdbc7dd-13
0.379
MAT-POS-45b13633-3
0.379
MAT-POS-e6dd326d-3
0.379
DAR-DIA-ecdbc7dd-3
0.378
MAT-POS-e6dd326d-11
0.378
MAT-POS-e6dd326d-8
0.378
EDG-MED-ba1ac7b9-1
0.378
EDJ-MED-f893e2a1-6
0.378
KAD-UNI-8a629cb0-25
0.378
EDG-MED-21720aac-11
0.378
NAU-LAT-8502cac5-3
0.377
MAT-POS-e6dd326d-1
0.377
MAT-POS-2bb0cf2b-1
0.377
EDG-MED-971238d3-5
0.377
MAT-POS-45b13633-1
0.377
EDJ-MED-f893e2a1-3
0.377
ALP-UNI-0676e700-16
0.377
EDJ-MED-f893e2a1-9
0.374
EDG-MED-971238d3-7
0.373
MAT-POS-e6dd326d-4
0.373
MAT-POS-e6dd326d-9
0.373
JAG-UCB-706446eb-7
0.372
ALP-UNI-0676e700-19
0.372